COMPUTER MODELING OF PHOSPHATE BIOMINERALS - TRANSFER OF PARAMETERS FOR INTERATOMIC POTENTIALS FOR DIFFERENT POLYMORPHS OF DIVALENT METAL DIPHOSPHATES

Manganese, zinc and calcium diphosphates have been modelled using atom istic simulation techniques. The ionic model was used for the cation-a nion interactions. Parameters for the short-range interatomic potentIa ls previously calculated using the electron gas methods for the diphos phate anion of alpha-magnesium diphosphate, were used together with sp ecific metal oxygen parameters. The structural data for each compound were reproduced well, indicating that the anion parameters were transf erable. These studies present new opportunities for modelling importan t aspects of biominerals which are not readily accessible to experimen tal studies.